2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene

C28H39ClF4 — CID 20654099

IUPAC2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
SMILESCCCC1CCC(C2CCC(C3CCC(c4cc(F)c(C(F)(F)Cl)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C28H39ClF4/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-25(30)27(26(31)17-24)28(29,32)33/h16-23H,2-15H2,1H3
InChIKeyKTGOWFNPOIPMNA-UHFFFAOYSA-N
MW487.07 g/mol
LogP9.94
Rot. Bonds6

About 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene

2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene (PubChem CID 20654099) has the molecular formula C28H39ClF4 and a molecular weight of 487.07 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
PubChem CID20654099
Molecular FormulaC28H39ClF4
Molecular Weight487.07 g/mol
Exact Mass486.27
IUPAC Name2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
SMILESCCCC1CCC(C2CCC(C3CCC(c4cc(F)c(C(F)(F)Cl)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C28H39ClF4/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-25(30)27(26(31)17-24)28(29,32)33/h16-23H,2-15H2,1H3
InChIKeyKTGOWFNPOIPMNA-UHFFFAOYSA-N
XLogP9.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.07
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20654096
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669
2-[difluoro(iodo)methyl]-1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 20654197
1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 70821004
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451
2-(difluoromethyl)-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 15041745
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene
CID 20654136
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
CID 145464110
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene
CID 18344229

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene (CID 20654099) is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene is CCCC1CCC(C2CCC(C3CCC(c4cc(F)c(C(F)(F)Cl)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene?
The InChIKey is KTGOWFNPOIPMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClF4/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-25(30)27(26(31)17-24)28(29,32)33/h16-23H,2-15H2,1H3.
What are the key properties of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene?
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene has a molecular weight of 487.07 g/mol, XLogP of 9.94, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 20654099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).